Related papers: Doping-Induced Enhancement of Hydrogen Evolution a…
We have studied the critical behaviour of a doped Mott insulator near the metal-insulator transition for the infinite-dimensional Hubbard model using a linearized form of dynamical mean-field theory. The discontinuity in the chemical…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
There is growing evidence that the unconventional spatial inhomogeneities in the doped high-Tc superconductors are accompanied by the pairing of electrons, subsequent quantum phase transitions (QPTs), and condensation in coherent states. We…
The Rietveld refinement of the polycrystalline powders of 1% Fe and Mn-doped (Na0.5Bi0.5)0.94Ba0.06Ti0.98V0.02O3 at the Ti-site confirmed a single rhombohedral (R3c) phase. The bandgap, (Eg) was affected by the anti-phase octahedral tilt…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the need to re-examine the role of H2O and O2 molecules.…
This study investigates the structural, electronic, and catalytic properties of pristine and doped C$_4$N$_2$ nanosheets as potential electrocatalysts for the hydrogen evolution reaction. The pristine C$_{36}$N$_{18}$ nanosheets exhibit…
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
A powerful new impurity solver is shown to permit a systematic study of the doping driven Mott transition in a one-band Hubbard model within the framework of single-site dynamical mean field theory. At small dopings and large interaction…
We theoretically investigate the Cooper-pair symmetry to be realized in hole-doped monolayer MoS$_2$ by solving linearized BCS gap equations on the three-orbital attractive Hubbard-like model in the presence of the atomic spin-orbit…
Controllable doping of two-dimensional materials is highly desired for ideal device performance in both hetero- and p-n homo-junctions. Herein, we propose an effective strategy for doping of MoS2 with nitrogen through a remote N2 plasma…
The physics of doped Mott insulators remains controversial after decades of active research, hindered by the interplay among possible competing orders and fluctuations. It is thus highly desired to distinguish the intrinsic characters of…
The evolution of electrogenerated gas bubbles during water electrolysis can significantly hamper the overall process efficiency. Promoting the departure of electrochemically generated bubbles during (water) electrolysis is therefore…
The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS$_2$ have been investigated using first-principles density functional theory based calculations. The application of pressure induces shift in the…
Valley selective hybridization and residual coupling of electronic states in commensurate van der Waals heterobilayers enable the control of the orbital character of interlayer excitons. We demonstrate electric field control of layer index,…
We report the electrochemical investigation of 5% Al doped MoS$_2$@rGO composite as a high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman spectroscopy and high-resolution transmission electron microscopy…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Semimetal molybdenum ditelluride (1T'-MoTe$_2$) possess diverse phase transitions enriching its application prospects. The structural response during these transitions is crucial to understanding the underlying mechanisms, but the desired…